4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

C34H40N2O3 — CID 134210444

IUPAC4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C26H29NO.C8H11NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;9-4-3-6-1-2-7(10)8(11)5-6/h5-18H,4,19-20H2,1-3H3;1-2,5,10-11H,3-4,9H2/b26-25-;
InChIKeyZVJZHWQHCNYJOW-OQKDUQJOSA-N
MW524.71 g/mol
LogP6.60
Rot. Bonds10

About 4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 134210444) has the molecular formula C34H40N2O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
PubChem CID134210444
Molecular FormulaC34H40N2O3
Molecular Weight524.71 g/mol
Exact Mass524.30
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C26H29NO.C8H11NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;9-4-3-6-1-2-7(10)8(11)5-6/h5-18H,4,19-20H2,1-3H3;1-2,5,10-11H,3-4,9H2/b26-25-;
InChIKeyZVJZHWQHCNYJOW-OQKDUQJOSA-N
XLogP6.60
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105
CID 123937819
CID 123937819
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol
CID 3035644
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate
CID 174408704
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 67476766

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine (CID 134210444) is 4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.NCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is ZVJZHWQHCNYJOW-OQKDUQJOSA-N. The full InChI is InChI=1S/C26H29NO.C8H11NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;9-4-3-6-1-2-7(10)8(11)5-6/h5-18H,4,19-20H2,1-3H3;1-2,5,10-11H,3-4,9H2/b26-25-;.
What are the key properties of 4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 524.71 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 134210444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).